This chapter introduces the Hubbard model and its applicability as a corrective tool for
accurate modeling of the electronic properties of various classes of systems. The attainment …

Density functional theory calculations were carried out to investigate the adsorption behavior
of the NO2 molecule on pristine and N-doped TiO2 anatase nanoparticles in order to …

We examine the evolution of events occurring when a Li metal surface is in contact with a 2
M solution of a Li salt in a solvent or mixture of solvents, via classical molecular dynamics …

In this study, high-performance SnO2/TiO2 nanotube (TNT) nanocomposites were prepared
through a facile one-step hydrothermal method. The samples retained a high BET surface …

Square SnO2 nano-sheets have been successfully synthesized by a template-free
hydrothermal method basing on the reaction between SnCl2 and NaOH in ethanol/water …

Recently, the knowledge of surface-dependent properties has attracted a lot of attention
since it is crucial for materials functionalization based on the morphological control of …

If the ability of Cu 5 atomic quantum clusters (AQCs) to create states within the bulk gap of
TiO 2 persists in the presence of oxygen, then the absorption spectrum of the AQC-TiO 2 …

Abstract Porous graphene (PG), graphenylene (GP), inorganic graphenylene (IGP-BN), and
porous boron nitride (PBN) single-layer have been studied via periodic density functional …

Many essential chemical processes, such as adsorption and catalysis, take place at the
surface of a solid material. Hence, accurately determining the energy of a solid surface …

Nanoscaled SnO2 with different morphologies has been synthesized via a simple
hydrothermal process at 180° C using polyvinylpyrrolidone (PVP), sodium dodecyl sulfonate …